Hybrid functional INDEX

Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional Bond shortening index Bird index... 

Figure 36. Limiting oxygen index (LOI) of flammability resistance for carbon/carbon composites and related hybrid composites with epoxy resin impregnant, as functions of bulk density and resin content (64).

Here, Xni l) denotes the harmonic oscillator wave-functions, (pa(r) and (pb(r) correspond to the states of electrons localized on a and b ions, the index v numbers the hybrid cluster states in the molecular field. It should be noted that, within the scope of the adopted approach, the quantum properties of the vibronic states in a self-consistent field are taken into account. Therefore, it is reasonable to call the proposed approximation quasidynamical. The vibronic states obtained within the scope of the quasidynamical approach are hybrid, i.e. retaining the quantum properties of both electronic and vibrational states. In the case of strong vibronic coupling, i.e. in the case of adiabatic potentials possessing deep minima both the... 

Preliminary studies were carried out in order to justify, using the reactivity index machinery, the higher reactivity of Co(II) derivatives with respect to other M(II) transition metal complexes, in particular when M = Mn(II) or Fe(II). Several ab intio smdies of the ground state properties of M-N4 complexes can be found in literature, especially concerning the relative stability of the different spin states (for instance in the case of Fe(II) derivatives). Here we consider only the most stable spin state for each metal complex and analyse the effect of the metal on the reactivity indexes (i.e. hardness, softness and electrophilicity). As already mentioned, and contrary to all other calculations reported in this review, these computations were performed using the parametrized hybrid Becke three-parameter exchange correlation functional (B3LYP " ) and a smaller basis set. The same level of theory was used to compute the donor molecule, i.e. the anionic form of 2-mercaptoethanol. 

Poly(vinyl-acetate), the polymer chosen for this study, is functionally incapable of covalently bonding with the polymerizing silicon alkoxide, TEOS. Therefore, the Si02/PVAc composites may be considered class I hybrid materials. Reasons for interest in mixing PVAc with silica include its excellent optical transparency, a refractive index close to that of silica, and its solubility in ethanol-water mixtures. The solubility of PVAc in ethanol-water mixtures allows the polymer to be added directly to a typical alkoxide sol-gel formulation of alkoxide, alcohol, water, and catalyst, followed by tiie polymerization of the inorganic network around the organic polymer domains. 

Detectors can be broadly classified into two types. Bulk Property detectors which function by measuring some bulk physical property of the column eluent (e.g. dielectric constant or refractive index) and Solute Property detectors which function by measuring a physical and/or chemical property that is characteristic of the solute only (e.g. UV absorption). This classification is not completely precise, for example, the UV detector, which is usually classed as a solute property detector, when used with an ethyl acetate-heptane solvent mixture as the mobile phase will give a constant background signal due to UV absorption by the ethyl acetate. Furthermore, any fluctuation in ethyl acetate content of the mobile phase will appear as noise on the detector output. It follows that the UV detector, although a solute property detector, behaves as a hybrid between a bulk property detector and a solute property detector under some conditions of use. 

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